Graphene¶
import plotly.graph_objects as go
import numpy as np
from myst_nb import glue
import moire
qe_dic = {
'&CONTROL': {
'pseudo_dir': '/home/hidde/hidde/Unige/dft/pseudo/'
},
'&SYSTEM': {
'occupations': 'smearing',
'smearing': 'mv',
'degauss': 0.015,
'ecutwfc': 45,
'ecutrho': 180,
'nbnd': 30
}
}
w90_dic = {
'num_wann': 2,
'num_bands': 30,
'num_iter': 2000
}
atoms = {
'C': {'weight': 12.0107,
'pseudo_potential': 'C.pbe-n-kjpaw_psl.1.0.0.UPF',
'loc': [np.array([0, 0, 0]), np.array([0, 1.42, 0])],
'projections': ['pz'],
'color': 'grey'
}
}
data_dir = '../'*3 + 'dft_data'
graphene = moire.dft.W90(w90_dic, qe_dic, "/home/hidde/hidde/Unige/dft/graphene", 'graphene',
[np.array([2.45951214, 0, 0]), np.array([-1.2297560, 2.130000, 0])], data_dir=data_dir)
graphene.set_atoms(atoms)
graphene.set_k_grid(8)
graphene.set_k_path([(0, 0, 0), (0.5, 0, 0), (1/3, 1/3, 0), (0, 0, 0)], ["Γ", "M", "K", "Γ"], 100)
graphene.set_window(-12, 8, -4.3, -4.1, 500)
---------------------------------------------------------------------------
AttributeError Traceback (most recent call last)
<ipython-input-2-b79823baec1b> in <module>
28
29 data_dir = '../'*3 + 'dft_data'
---> 30 graphene = moire.dft.W90(w90_dic, qe_dic, "/home/hidde/hidde/Unige/dft/graphene", 'graphene',
31 [np.array([2.45951214, 0, 0]), np.array([-1.2297560, 2.130000, 0])], data_dir=data_dir)
32 graphene.set_atoms(atoms)
AttributeError: module 'moire' has no attribute 'dft'
graphene.plot_wannier([1, 2], 1.5)